smiles
stringlengths 2
342
| NR-AR
float64 0
1
⌀ | NR-AR-LBD
float64 0
1
⌀ | NR-AhR
float64 0
1
⌀ | NR-Aromatase
float64 0
1
⌀ | NR-ER
float64 0
1
⌀ | NR-ER-LBD
float64 0
1
⌀ | NR-PPAR-gamma
float64 0
1
⌀ | SR-ARE
float64 0
1
⌀ | SR-ATAD5
float64 0
1
⌀ | SR-HSE
float64 0
1
⌀ | SR-MMP
float64 0
1
⌀ | SR-p53
float64 0
1
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
O=S(=O)([O-])c1ccc(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(S(=O)(=O)[O-])cc6)nc(N(CCO)CCO)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N(CCO)CCO)n2)cc1 | 0 | null | 0 | 0 | 0 | null | null | 0 | 0 | null | 0 | 1 |
FB(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Clc1ccccc1-c1ccccc1Cl | 0 | 0 | 0 | null | 1 | 1 | 0 | 0 | 0 | 0 | 1 | null |
CCCCOCCCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)[O-])ccc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CC(=O)Oc1ccc(C(C)=O)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
CC(C)c1ccc2c(C(C)C)cc(C(C)C)c(S(=O)(=O)[O-])c2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 1 | null |
CCN(CCC#N)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1 | 0 | 0 | null | null | 0 | 0 | 0 | 1 | 0 | 0 | null | null |
CCCCC(CC)CNCC(CC)CCCC | null | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCn1cc[n+](C)c1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C(F)(F)F | 0 | null | null | null | null | null | null | null | null | null | 1 | null |
CN(C)N=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCN(CC)N=O | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F | 0 | 0 | 0 | 1 | null | null | 0 | 1 | 0 | 1 | null | null |
CCC(Cl)CCC(Cl)C(Cl)CC(Cl)C(Cl)C(Cl)CCl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 |
O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
OC(O)C(Cl)(Cl)Cl | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 |
Nc1cc(Cl)cc(C(=O)O)c1Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H](CC(Cl)[C@@H]3Cl)C1(Cl)C2(Cl)Cl | 0 | null | 0 | null | null | null | null | 1 | 0 | 1 | 1 | null |
O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl | 0 | null | 1 | null | 0 | 1 | null | null | 0 | 1 | 1 | 1 |
CCCCCCCCCCCCn1cc[n+](C)c1.F[B-](F)(F)F | 0 | null | null | 1 | null | null | null | 1 | null | null | 1 | null |
CCCCCCn1cc[n+](C)c1.F[B-](F)(F)F | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
CCCn1cc[n+](C)c1.F[B-](F)(F)F | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCCn1cc[n+](C)c1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1 | 0 | 0 | 1 | 1 | null | 0 | 0 | 1 | 0 | null | null | 0 |
CCCC[P+](CC)(CCCC)CCCC.CCOP(=O)([O-])OCC | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)(CCCC(C)C)OC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC/C=C\CCOC(C)=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)=C1CC[C@@H](C)CC1=O | null | null | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC/C=C1/OC(=O)c2ccccc21 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 |
Cc1ccccc1C(=O)O | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1ncc(COP(=O)(O)O)c(C=O)c1O | null | null | null | null | null | null | null | 0 | null | 0 | null | null |
N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O | 0 | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21 | 0 | null | null | null | null | null | null | 1 | null | 0 | null | 1 |
CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C\C=C(/C)CCC=C(C)C | 0 | 1 | 0 | 0 | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
O=C1c2ccccc2C(=O)N1CO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=c1[nH]c2ccccc2c(=O)o1 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(O)c1ccc2cc(O)ccc2c1 | 0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1C23OO4 | 0 | 0 | 0 | null | 0 | 0 | null | null | null | null | null | null |
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1ccc(C#N)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Oc1ccc(Cc2ccccc2)cc1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | null | 0 | 0 | 1 | 0 |
COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC | null | null | null | null | null | null | null | 1 | null | 0 | null | null |
CCC(O)C(C)(C)C | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC(C)(C)C(=O)O | null | null | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(O)c2c3c4c(cc(O)c13)C(C)(C)C(=O)c1c(O)cc(O)c(c1-4)C2=O | 0 | null | 0 | 0 | null | 0 | 0 | null | 0 | 0 | 1 | 1 |
CC1CN(c2ccccc2)NC1=O | 0 | 0 | 1 | null | 1 | 0 | null | null | 0 | 0 | 0 | 0 |
CCN1CCCC1=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)([O-])c1cc(O)ccc1O | 0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
ClC(Cl)=C(Cl)Cl | 0 | 0 | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
ClC(Cl)C(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2 | 0 | 0 | 1 | null | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 |
Nc1cc(Cl)c(-c2cc(Cl)c(N)cc2Cl)cc1Cl | 0 | null | 1 | 1 | null | 0 | null | 1 | 1 | 1 | 1 | 1 |
ClCC(Cl)(Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl | 0 | 0 | 0 | 1 | null | 0 | null | null | 0 | 0 | 1 | 1 |
O=C=NCCCCCCN=C=O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1ccc(-c2ccc(N)c(N)c2)cc1N | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | null | 1 | 0 |
OCC1CCCO1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=C(OC(=O)c1ccccc1)c1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Oc1ccc(-c2ccc(O)cc2)cc1 | 0 | 0 | 0 | null | 1 | 1 | null | 1 | 1 | 0 | 1 | 1 |
CCOC(=O)C(C)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Cc1cc(C)c(C)cc1C | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | 0 | null | 1 | null |
CN(C)C(=O)Nc1ccccc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
Nc1nc(N)nc(Cl)n1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 | 0 | 0 | 1 | null | null | 0 | 0 | null | 0 | null | 1 | 0 |
Nc1ccc(O)cc1 | 0 | 0 | 1 | null | 0 | 0 | 1 | null | 1 | 1 | 1 | 1 |
Nc1ccccc1O | 0 | 0 | 1 | null | null | 0 | null | 1 | 0 | 0 | 1 | null |
CC(C)(c1cc(Br)c(OCCO)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1 | 0 | 0 | 0 | 1 | null | 0 | null | null | 0 | 1 | 1 | 1 |
Nc1nc2ccc([N+](=O)[O-])cc2s1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
Nc1cccc(O)c1 | null | null | null | null | null | 0 | null | 0 | 0 | 0 | 0 | 0 |
CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=O | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 |
COC(=O)c1cc(Cl)ccc1[N+](=O)[O-] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CCC1(CO)COCOC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | null | 0 | 0 |
C=CC(=O)OCC1CC2CC1C1CCC(COC(=O)C=C)C21 | 0 | 0 | 0 | null | null | 0 | 0 | 1 | null | 1 | null | 1 |
CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O | 0 | 0 | 0 | 0 | null | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 | 0 | 0 | 0 | null | 0 | 0 | null | null | null | 0 | null | 0 |
CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
Cc1cc(CCC(=O)OCCOCCOCCOC(=O)CCc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
OCCSCSCCO | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C=CC(=O)N1CCOCC1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 1 | 1 | 1 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | null | 0 | null | null |
Cl[Zr](Cl)(C1=CC=CC1)C1C=CC=C1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | 0 | 0 | 1 | 0 | null | 0 | 0 | 1 | 0 | 1 | null | 0 |
Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 | 0 | null | 1 | 1 | null | null | null | 1 | 0 | 1 | null | null |
[O-][n+]1ccccc1S[Zn]Sc1cccc[n+]1[O-] | 0 | 1 | null | null | null | 1 | 1 | null | 1 | 1 | 1 | 1 |
O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | null | 0 |
C=C(C)C(=O)OCC1CO1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
COc1ccc(C(=O)c2ccccc2O)c(O)c1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
O=C(c1ccccc1O)c1ccccc1O | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
COc1ccc(C(=O)c2ccccc2)c(O)c1 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
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